LUT-014

Synopsis, Chemistry

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Also known as: Lut014, 2274819-46-2, Lut-014, T4e4i523ry, Lut-014 [who-dd], 6-methyl-5-n-[3-(7h-purin-6-yl)pyridin-2-yl]-1-n-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

Molecular Formula

C₂₇H₁₉F₃N₈O

Molecular Weight

528.5 g/mol

InChI Key

FZPYULHBUBXPIG-UHFFFAOYSA-N

FDA UNII

T4E4I523RY

BRAF Inhibitor LUT014 is a topically bioavailable small molecule inhibitor of serine/threonine-protein kinase B-raf (BRAF) protein with potential chemoprotective activity. Upon topical administration, BRAF inhibitor LUT014 targets and binds BRAF and, through the paradoxical effect of BRAF inhibition, induces mitogen-activated protein kinase (MAPK) signaling, which leads to the proliferation and migration of healthy human keratinocytes. This decreases dermal toxicities associated with epidermal growth factor (EGFR) inhibitor therapy. BRAF, a member of the raf family of serine/threonine protein kinases, plays a role in the regulation of MAPK/extracellular signal-regulated kinase (ERK) signaling pathways.

1 2D Structure

LUT-014

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

2.1.2 InChI

InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)

2.1.3 InChI Key

FZPYULHBUBXPIG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=CC=C3)OC(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6

2.2 Other Identifiers

2.2.1 UNII

T4E4I523RY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-methyl-5-n-(3-(7h-purin-6-yl)pyridin-2-yl)-1-n-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine

2. Lut014

2.3.2 Depositor-Supplied Synonyms

1. Lut014

2. 2274819-46-2

3. Lut-014

4. T4e4i523ry

5. Lut-014 [who-dd]

6. 6-methyl-5-n-[3-(7h-purin-6-yl)pyridin-2-yl]-1-n-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

7. 1,5-isoquinolinediamine, 6-methyl-n5-(3-(9h-purin-6-yl)-2-pyridinyl)-n1-(3-(trifluoromethoxy)phenyl)-

8. 1,5-isoquinolinediamine, 6-methyl-n5-[3-(9h-purin-6-yl)-2-pyridinyl]-n1-[3-(trifluoromethoxy)phenyl]-

9. Unii-t4e4i523ry

10. Schembl22356326

11. Gtpl11568

12. Ex-a2985

13. Zqd81946

14. Mfcd32062738

15. Zb1544

16. Ac-35618

17. Hy-111940

18. Cs-0094163

19. D81245

20. N5-(3-(9h-purin-6-yl)pyridin-2-yl)-6-methyl-n1-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine

2.4 Create Date

2019-05-15

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₁₉F₃N₈O
Molecular Weight	528.5 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	528.16339175 g/mol
Monoisotopic Mass	528.16339175 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	808
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1